Information card for entry 4304978

Structure parameters

• Formula: C32 H64 Ce Mn8 N4 O40
• Calculated formula: C32 H44 Ce Mn8 N4 O40
• SMILES: CC1=[O][Mn]2345[O]6[Ce]789%10%11%12[O]%13[Mn]6%14([O]3C(C)=[O][Mn]%13%153(OC(C)=[O]%14)[O]7[Mn]7%13([O]%10[Mn]8%10([O]8[Mn]%14%16([O]9[Mn]9%17([O]%12[Mn]([O]4%11)([O]9C(=[O]2)C)([OH2])([O]=C(C)O%17)[O]=C(C)O5)([O]=C(C)[O]8%14)OC(C)=[O]%16)([OH2])[O]=C(C)O%10)([O]=C(C)[O]37)OC(C)=[O]%13)([OH2])[O]=C(C)O%15)([OH2])O1.N#CC.O.N#CC.N#CC.N#CC.O.O.O
• Title of publication: Single-Molecule Magnets: A Family of MnIII/CeIV Complexes with a [Mn8CeO8]12+ Core
• Authors of publication: Abhudaya Mishra; Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Eleni E. Moushi; Brian Moulton; Michael J. Zaworotko; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4832 - 4843
• a: 24.6153 ± 0.0006 Å
• b: 24.6153 ± 0.0006 Å
• c: 10.12744 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6136.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No